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• A high performance matrix multiplication algorithm for MPPs.- Iterative moment method for electromagnetic transients in grounding systems on CRAY T3D.- Analysis of crystalline solids by means of a parallel FEM method.- Parallelization strategies for Tree N-body codes.- Numerical solution of stochastic differential equations on transputer network.- Development of a stencil compiler for one-dimensional convolution operators on the CM-5.- Automatic parallelization of the AVL FIRE benchmark for a distributed-memory system.- 2-D cellular automata and short range molecular dynamics programs for simulations on networked workstations and parallel computers.- Pablo-based performance monitoring tool for PVM applications.- Linear algebra computation on parallel machines.- A neural classifier for radar images.- ScaLAPACK: A portable linear algebra library for distributed memory computers - Design issues and performance.- A proposal for a set of parallel basic linear algebra subprograms.- Parallel implementation of a Lagrangian stochastic particle model of turbulent dispersion in fluids.- Reduction of a regular matrix pair (A, B) to block Hessenberg-triangular form.- Parallelization of algorithms for neural networks.- Paradigms for the parallelization of Branch&Bound algorithms.- Three-dimensional version of the Danish Eulerian Model.- A proposal for a Fortran 90 interface for LAPACK.- ScaLAPACK tutorial.- Highly parallel concentrated heterogeneous computing.- Adaptive polynomial preconditioning for the conjugate gradient algorithm.- The IBM parallel engineering and scientific subroutine library.- Some preliminary experiences with sparse BLAS in parallel iterative solvers.- Load balancing in a Network Flow Optimization code.- User-level VSM optimization and its application.- Benchmarking the cache memory effect.- Efficient Jacobi algorithms on multicomputers.- Front tracking: A parallelized approach for internal boundaries and interfaces.- Program generation techniques for the development and maintenance of numerical weather forecast Grid models.- High performance computational chemistry: NWChem and fully distributed parallel applications.- Parallel ab-initio molecular dynamics.- Dynamic domain decomposition and load balancing for parallel simulations of long-chained molecules.- Concurrency in feature analysis.- A parallel iterative solver for almost block-diagonal linear systems.- Distributed general matrix multiply and add for a 2D mesh processor network.- Distributed and parallel computing of short-range molecular dynamics.- Lattice field theory in a parallel environment.- Parallel time independent quantum calculations of atom diatom reactivity.- Parallel oil reservoir simulation.- Formal specification of multicomputers.- Multi-million particle molecular dynamics on MPPs.- Wave propagation in urban microcells: a massively parallel approach using the TLM method.- The NAG Numerical PVM Library.- Cellular automata modeling of snow transport by wind.- Parallel algorithm for mapping of parallel programs into pyramidal multiprocessor.- Data-parallel molecular dynamics with neighbor-lists.- Visualizing astrophysical 3D MHD turbulence.- A parallel sparse QR-factorization algorithm.- Decomposing linear programs for parallel solution.- A parallel computation of the Navier-Stokes equation for the simulation of free surface flows with the volume of fluid method.- Improving the performance of parallel triangularization of a sparse matrix using a reconfigurable multicomputer.- Comparison of two image-space subdivision algorithms for Direct Volume Rendering on distributed-memory multicomputers.- Communication harnesses for transputer systems with tree structure and cube structure.- A thorough investigation of the projector quantum Monte Carlo method using MPP technologies.- Distributed simulation of a set of elastic macro objects.- Parallelization of ab initio molecular dynamics method.- Parallel computations with large atmospheric models.
• (source: Nielsen Book Data)

This book presents the refereed proceedings of the Second International Workshop on Applied Parallel Computing in Physics, Chemistry and Engineering Science, PARA'95, held in Lyngby, Denmark, in August 1995. The 60 revised full papers included have been contributed by physicists, chemists, and engineers, as well as by computer scientists and mathematicians, and document the successful cooperation of different scientific communities in the booming area of computational science and high performance computing. Many widely-used numerical algorithms and their applications on parallel computers are treated in detail.
(source: Nielsen Book Data)

AJSE publishes eight issues of rigorous and original contributions in the Engineering (AJSE-Engineering), in Mathematics (AJSE-Mathematics), and in Science (AJSE-Science) disciplines, and along with a Theme / Special Issue on specific topics, previously published as separate volumes.

Priorities for basic research important to the future developments of solar energy are idenified, described, and recommended. SERI surveyed more than 120 leading scientists who were engaged in or knowledgeable of solar-related research. The result is an amalgam of national scientific opinion representing the views of key researchers in relevant disciplines and of SERI staff members. The scientific disciplines included in the report are: chemistry, biology, materials sciences, engineering and mathematics, and the social and behavioral sciences. Each discipline is subdivided into two to five topical areas-and, within each topical area, research needs are described and ranked according to the priorities suggested in the survey. Three categories of priority were established: crucial, important, and needed. A narrative accompanying the description of research needs in each topical area discusses the importance of research in the area for solar energy development and presents the bases for the priority rankings recommended.

• Quantum Chaos and Ergodic Theory.-
• 1. Introduction.-
• 2. Definition of Quantum Chaos.-
• 3. The Time Scales of Quantum Dynamics.-
• 4. The Quantum Steady State.-
• 5. Concluding Remarks.- References.- On the Complete Characterization of Chaotic Attractors.-
• 1. Introduction.-
• 2. Scaling Behavior.- 2.1 Scale Invariance.- 2.2 Non-unified Approach.-
• 3. Unified Approach.- 3.1 The Generalized Entropy Function.- 3.2 Hyperbolic Models with Complete Grammars.-
• 4. Extensions.- 4.1 The Need for Extensions.- 4.2 Convergence Properties.- 4.3 Nonhyperbolicity and Phase-Transitions.- 5 Conclusions.- References.- New Numerical Methods for High Dimensional Hopf Bifurcation Problems.-
• 1. Introduction.-
• 2. Static Bifurcation and Pseudo-Arclength Method.-
• 3. The Numerical Methods for Hopf Bifurcation.-
• 4. Examples.- References.- Catastrophe Theory and the Vibro-Impact Dynamics of Autonomous Oscillators.-
• 1. Introduction.-
• 2. Generalities on Vibro-Impact Dynamics.-
• 3. The Geometry of Singularity Subspaces.-
• 4. Continuity of the Poincare Map of the S/U Oscillator.- References.- Codimension Two Bifurcation and Its Computational Algorithm.-
• 1. Introduction.-
• 2. Bifurcations of Fixed Point.- 2.1 The Poincare Map and Property of Fixed Points.- 2.2 Codimension One Bifurcations.- 2.3 Codimension Two Bifurcations.-
• 3. Computational Algorithms.- 3.1 Derivatives of the Poincare Map.- 3.2 Numerical Method of Analysis.-
• 4. Numerical Examples.- 4.1 Circuit Model for Chemical Oscillation at a Water-Oil Interface.- 4.2 Coupled Oscillator with a Sinusoidal Current Source.-
• 5. Concluding Remarks.- References.- Chaos and Its Associated Oscillations in Josephson Circuits.-
• 1. Introduction.-
• 2. Model of Josephson Junction.-
• 3. Chaos in a Forced Oscillation Circuit.-
• 4. Autonomous Josephson Circuit.- 4.1 Introduction.- 4.2 Results of Calculation.-
• 5. Distributed Parameter Circuit.-
• 6. Conclusion.- References.- Chaos in Systems with Magnetic Force.-
• 1. Introduction.-
• 2. System of Two Conducting Wires.- 2.1 Formulation of Dynamical Equations.- 2.2 Analytical Procedure.- 2.3 Numerical Simulation of Chaos.-
• 3. Multi-Equilibrium Magnetoelastic Systems.- 3.1 Theoretical Models.- 3.2 Numerical Simulation.- 3.3 Experiment.-
• 4. Magnetic Levitation Systems.- 4.1 Formulation of Dynamic Equations.- 4.2 Linearization in Terms of Manifolds.- 4.3 Numerical Simulation.- 4.4 Conclusion.- References.- Bifurcation and Chaos in the Helmholtz-Duffing Oscillator.-
• 1. Mechanical System and Mathematical Model.-
• 2. Behaviour Chart and Characterization of Chaotic Response.-
• 3. Prediction of Local Bifurcations of Regular Solutions.-
• 4. Geometrical Description of System Response Using Attractor-Basin Portraits and Invariant Manifolds.-
• 5. Conclusions.- References.- Bifurcations and Chaotic Motions in Resonantly Excited Structures.-
• 1. Introduction.-
• 2. Nonlinear Structural Members.- 2.1 Strings.- 2.2 Beams.- 2.3 Cylindrical Shells and Rings.- 2.4 Plates.-
• 3. Resonant Motions of Rectangular Plates with Internal and External Resonances.- 3.1 Equations of Motion.- 3.2 Averaged Equations.- 3.3 Steady-State Constant Solutions.- 3.4 Stability Analysis of Constant Solutions.- 3.5 Periodic and Chaotic Solutions of Averaged Equations.-
• 4. Summary and Conclusions.- References.- Non-Linear Behavior of a Rectangular Plate Exposed to Airflow.-
• 1. Introduction.-
• 2. Mathematical Model.-
• 3. Threshold Determination of Periodic Oscillations.-
• 4. Dynamics Past the Hopf Bifurcation Point.-
• 5. Summary and Concluding Remarks.- References.
• (source: Nielsen Book Data)

A collection of especially written articles describing the theory and application of nonlinear dynamics to a wide variety of problems encountered in physics and engineering. Each chapter is self-contained and includes an elementary introduction, an exposition of the state of the art, as well as details of recent theoretical, computational and experimental results. Included among the practical systems analysed are: hysteretic circuits, Josephson circuits, magnetic systems, railway dynamics, rotor dynamics and nonlinear dynamics of speech. This book provides important information and ideas for all mathematicians, physicists and engineers whose work in R & D or academia involves the practical consequences of chaotic dynamics.
(source: Nielsen Book Data)

This report highlights Brookhaven National Laboratory's activities for fiscal year 1991. Topics from the four research divisions: Computing and Communications, Instrumentation, Reactors, and Safety and Environmental Protection are presented. The research programs at Brookhaven are diverse, as is reflected by the nine different scientific departments: Accelerator Development, Alternating Gradient Synchrotron, Applied Science, Biology, Chemistry, Medical, National Synchrotron Light Source, Nuclear Energy, and Physics. Administrative and managerial information about Brookhaven are also disclosed. (GHH)

The 1993 edition of Lawrence Berkeley Laboratory`s Catalog of Research Abstracts is a comprehensive listing of ongoing research projects in LBL`s ten research divisions. Lawrence Berkeley Laboratory (LBL) is a major multi-program national laboratory managed by the University of California for the US Department of Energy (DOE). LBL has more than 3000 employees, including over 1000 scientists and engineers. With an annual budget of approximately $250 million, LBL conducts a wide range of research activities, many that address the long-term needs of American industry and have the potential for a positive impact on US competitiveness. LBL actively seeks to share its expertise with the private sector to increase US competitiveness in world markets. LBL has transferable expertise in conservation and renewable energy, environmental remediation, materials sciences, computing sciences, and biotechnology, which includes fundamental genetic research and nuclear medicine. This catalog gives an excellent overview of LBL`s expertise, and is a good resource for those seeking partnerships with national laboratories. Such partnerships allow private enterprise access to the exceptional scientific and engineering capabilities of the federal laboratory systems. Such arrangements also leverage the research and development resources of the private partner. Most importantly, they are a means of accessing the cutting-edge technologies and innovations being discovered every day in our federal laboratories.

Cell Reports. Physical Science promotes collaboration and interdisciplinary work between physical scientists. Articles express fundamental insight and/or technological application within fields including: chemistry, physics, materials science, energy science, and engineering. Includes short-form single-point stories called Reports, longer Articles and short Reviews covering recent literature in emerging and active fields.

The research sponsored by this project has greatly expanded the ASSET corrosion prediction software system to produce a world-class technology to assess and predict engineering corrosion of metals and alloys corroding by exposure to hot gases. The effort included corrosion data compilation from numerous industrial sources and data generation at Shell Oak Ridge National Laboratory and several other companies for selected conditions. These data were organized into groupings representing various combinations of commercially available alloys and corrosion by various mechanisms after acceptance via a critical screening process to ensure the data were for alloys and conditions, which were adequately well defined, and of sufficient repeatability. ASSET is the largest and most capable, publicly-available technology in the field of corrosion assessment and prediction for alloys corroding by high temperature processes in chemical plants, hydrogen production, energy conversion processes, petroleum refining, power generation, fuels production and pulp/paper processes. The problems addressed by ASSET are: determination of the likely dominant corrosion mechanism based upon information available to the chemical engineers designing and/or operating various processes and prediction of engineering metal losses and lifetimes of commercial alloys used to build structural components. These assessments consider exposure conditions (metal temperatures, gas compositions and pressures), alloy compositions and exposure times. Results of the assessments are determination of the likely dominant corrosion mechanism and prediction of the loss of metal/alloy thickness as a function of time, temperature, gas composition and gas pressure. The uses of these corrosion mechanism assessments and metal loss predictions are that the degradation of processing equipment can be managed for the first time in a way which supports efforts to reduce energy consumption, ensure structural integrity of equipment with the goals to avoid premature failure, to quantitatively manage corrosion over the entire life of high temperature process equipment, to select alloys for equipment and to assist in equipment maintenance programs. ASSET software operates on typical Windows-based (Trademark of Microsoft Corporation) personal computers using operating systems such as Windows 2000, Windows NT and Vista. The software is user friendly and contains the background information needed to make productive use of the software in various help-screens in the ASSET software. A graduate from a university-level curriculum producing a B.S. in mechanical/chemical/materials science/engineering, chemistry or physics typically possesses the background required to make appropriate use of ASSET technology. A training/orientation workshop, which requires about 3 hours of class time was developed and has been provided multiple times to various user groups of ASSET technology. Approximately 100 persons have been trained in use of the technology. ASSET technology is available to about 65 companies representing industries in petroleum/gas production and processing, metals/alloys production, power generation, and equipment design.

• I New Techniques and Methods.- Infrared Resonant CARS in CH3F.- Hydrogen CARS Spectra Influenced by High Laser Intensities.- Linear and Nonlinear Continuum Resonance Raman Scattering in Diatomic Molecules: Experiment and Theory.- Nonlinear Interferometry.- Evaluation of the CARS Spectra of Linear Molecules in the Keilson-Storer Model.- Resonance-CARS Spectroscopy of Bio-molecules and of Molecules Sensitive to Light.- II High-Resolution Spectroscopy.- High-Resolution CARS-IR Spectroscopy of Spherical Top Molecules.- High Resolution Coherent Raman Spectroscopy: Studies of Molecular Structures.- Collisional Relaxation Processes Studied by Coherent Raman Spectroscopy for Major Species Present in Combustions.- High Resolution Inverse Raman Spectroscopy of Molecular Hydrogen.- High Resolution CARS Spectroscopy with cw Laser Excitation.- III Studies of Nonstationary Processes.- Vibrational Relaxation of IR-Laser-Excited SF6 and SiF4 Molecules Studied by CARS.- Nonlinear Transient Spectroscopy Using Four-Wave Mixing with Broad-Bandwidth Laser Beams.- Application of Single-Pulse Broadband CARS to Shock-Tube Experiments.- Pump-Probe Measurements of Rotational Transfer Rates in N2-N2 Collisions.- Dicke Effect Manifestation in Nonstationary CARS Spectroscopy.- Picosecond Coherent Raman Spectroscopy of Excited Electronic States of Polyene Chromophores.- CARS Application to Monitoring the Rotational and Vibrational Temperatures of Nitrogen in a Rapidly Expanding Supersonic Flow.- IV Selected Applications of Coherent Raman Techniques for Diagnostics of Gaseous and Liquid Media.- CARS Diagnostics of High-Voltage Atmospheric Pressure Discharge in Nitrogen.- CARS in Aerospace Research.- Coherent Rotational and Vibrational Raman Spectroscopy of CO2 Clusters.- Degenerate Four-Wave Mixing in Combustion Diagnostics.- Spatially Resolved CARS in the Study of Local Mixing of Two Liquids in a Reactor.- Pure Rotational CARS for Temperature Measurement in Turbulent Gas Flows.- Coherent Raman Scattering in High-Pressure/High-Temperature Fluids: An Overview.- Index of Contributors.
• (source: Nielsen Book Data)

Progress made during the last few years in nonlinear optics and quantum electronics has significantly increased our understanding of the interactionbetween light and matter. Of great importance are third-order nonlinear Raman techniques such as CARS, RIKES, SRS, and DFWM. This book reflects the state of the art in coherent Raman spectroscopy. The contributions together provide an overview of the various Raman techniques that make available information about the fine structure of molecular energy levels, the collisional dynamics of atoms and molecules, and processes of internal energy disipation. Some of the contributions also report on the application of local, nonperturbing diagnosic methods forthe determination of parameters such as composition, temperature, density, velocity, and energy distribution between the internal degrees of freedom.
(source: Nielsen Book Data)

The panels of the 1992 Science Careers in Search of Women Conference consisted of a diverse group of women: undergraduate and graduate students, engineers, a director of college admissions, a professor of microbiology, and leaders of small and large companies. Each panelist shared valuable information and answered questions that many high school students have concerning college and the years beyond. One issue that was focused on was preparation for college. Several speakers emphasized the importance of students themselves taking the initiative to collect information on colleges and career programs. The college admissions officer advised that specific questions about admissions requirements be directed to a senior person in the office who actually makes decisions on admissions. She stressed the importance of establishing an interaction that could provide recognition for the student when the admissions officer is reviewing applications from a large pool of candidates. She also emphasized the importance of studying for standardized tests. Speakers discussed the advantages of enrolling in higher-level math and science classes and taking Advanced Placement courses when they are available. Once a student has enrolled in a college or university, it is time to focus on choosing a major and identifying career interests and options. Graduate school was identified as much less classroom-oriented than undergraduate studies. A student conducts research with guidance from an advisor and attends lectures and seminars, which often times present information related to the research project she is working on. Tuition is usually paid for by universities, especially in the science and engineering fields, often in return for a teaching or research assistant position.

This report describes a video presentation designed to introduce science to middle and high school science classes as a field which is attractive to women. It is designed to facilitate thought and discussion on the issue of gender stereotypes and discrimination, and is intended for use as part of a curriculum plan which will discuss these issues.

Short-pulse ultraviolet and x-ray free electron lasers of unprecedented peak brightness are in the process of revolutionizing physics, chemistry, and biology. Optical components for these new light sources have to be able to withstand exposure to the extremely high-fluence photon pulses. Whereas most optics have been designed to stay intact for many pulses, it has also been suggested that single-pulse optics that function during the pulse but disintegrate on a longer timescale, may be useful at higher fluences than multiple-pulse optics. In this paper we will review damage-resistant single-pulse optics that recently have been demonstrated at the FLASH soft-x-ray laser facility at DESY, including mirrors, apertures, and nanolenses. It was found that these objects stay intact for the duration of the 25-fs FLASH pulse, even when exposed to fluences that exceed the melt damage threshold by fifty times or more. We present a computational model for the FLASH laser-material interaction to analyze the extent to which the optics still function during the pulse. Comparison to experimental results obtained at FLASH shows good quantitative agreement.

• 1. Introduction.-
• 2. Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds.-
• 3. Benchmark and Testing of the Local Density Functional Method for Molecular Systems.-
• 4. Symmetry and Local Potential Methods.-
• 5. Local Density DMol Studies of Noble and Alkali Metal Adsorption on the Silicon Surface.-
• 6. Gaussian-based Density Functional Methodology, Software, and Applications.-
• 7. DMol Methodology and Applications.-
• 8. Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters.-
• 9. Local-Density Functional Electronic Structure of Helical Chain Polymers.-
• 10. Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics.-
• 11. DGauss: Density Functional - Gaussian Approach. Implementation and Applications.-
• 12. Nonlocal Correlation Energy Functionals and Coupling Constant Integration.-
• 13. A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene.-
• 14. Correlation Contributions from Density Functionals.-
• 15. Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Real Dynamics.-
• 16. Relativistic DV-X? Studies of Three-Coordinate Actinide Complexes.-
• 17. Local Density Functional Calculations on Metathesis Reaction Precursors.-
• 18. An Algorithm in Direct Space for the Local Electronic Structure of Ferromagnetic Phases: Co(bcc) and Ni(fcc).-
• 19. Structural Phase Transitions in Cesium Halides.-
• 20. Overview of the Degeneracy-Dependent Self-Interaction Correction (D-SIC).-
• 21. Correlation Effects on Ionization Energies. A Comparison of Ab Initio and LDA Results.-
• 22. Improved Variational Calculations with Atomic Energy Functionals Using an Additional Restriction on the Density.-
• 23. Formic Acid: Methylamine Complex Studied by the Hartree-Fock and Density Functional Approaches.-
• 24. Electronic and Atomic Structure of NanZn Clusters in the Spherically Averaged Pseudopotential Model.-
• 25. Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach.-
• 26. "Poor-Man's Self-Consistency".-
• 27. Density Functional Calculations on Nitro Compounds (Geometries).-
• 28. Application of Local Density Functional Theory to the Study of Chemical Reactions.-
• 29. Pauli Principle for Heliumlike Atoms.-
• 30. List of Workshop Participants.
• (source: Nielsen Book Data)

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys- tems and polymers to organic and organo-metallic molecules, metallic clus- ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple- mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem- ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition- al ab initio methods, especially when compared with correlated ab initio methods.
(source: Nielsen Book Data)

• From the contents: Basic Equations
• Diffusional Transport - Digitally
• Calculation of Boundary Values
• Advanced Methods
• Accuracy, Efficiency and Choice
• Coupled Homogeneous Chemical Reactions
• Miscellaneous Topics
• Programming and Example Programs.
• (source: Nielsen Book Data)

This book deals in a simple manner with the numerical solution of parabolic partial differential (diffusion) equations as they appear in electroanalytical chemistry, but extends also to the more sophisticated and efficient techniques. Only a basic familiarity with mathematics is assumed. It is intended both as an elementary text for the beginner as well as a reference for the more experienced. It incorporates the newer methods such as orthogonal collocation, unequal intervals, hopscotch, Runge-Kutta integration of semidiscretised systems of equations, and implicit boundary value calculation, which is required for the Crank-Nicolson technique to be effective in this field, where derivative boundary conditions are the rule. This second edition has been updated extensively to take into account recent developments in the area. It also deals squarely with the problems resulting from homogenous chemical reactions. With the help of this book and its many programming examples, any electrochemist should be able to learn to use the technique quickly in its simpler forms and will hopefully be stimulated to learn about the more difficult methods later.
(source: Nielsen Book Data)

The Earth Sciences Department at Lawrence Livermore National Laboratory (LLNL) conducts work in support of the Laboratory's energy, defense, environmental, and basic research programs. The Department comprises more than 100 professional scientific personnel spanning a variety of subdisciplines: geology, seismology, physics, geophysics, geochemistry, geohydrology, chemical engineering, and mechanical engineering. Resident technical support groups add significant additional technical expertise, including Containment Engineering, Computations, Electronic Engineering, Mechanical Engineering, Chemistry and Materials Science, and Technical Information. In total, approximately 180 professional scientists and engineers are housed in the Earth Sciences Department, making it one of the largest geo-science research groups in the nation. Previous Earth Sciences reports have presented an outline of the technical capabilities and accomplishments of the groups within the Department. In this FY 89/90 Report, we have chosen instead to present twelve of our projects in full-length technical articles. This Overview introduces those articles and highlights other significant research performed during this period.

• 1. Introduction
• 2. The Independent-Electron Approximation
• 2.1 Starting Hamiltonian
• 2.2 Basis Functions and Basis Sets
• 2.3 Self-Consistent Field Approximation
• 2.4 Simplified SCF Calculational Schemes
• 2.5 Koopmans' Theorem
• 2.6 Homogeneous Electron Gas
• 2.7 Local Exchange Potential -The X? Method
• 2.8 Shortcomings of the Independent-Electron Approximation
• 2.9 Unrestricted SCF Approximation
• 3. Density Functional Theory
• 3.1 Thomas-Fermi Method
• 3.2 Hohenberg-Kohn-Sham Theory
• 3.3 Local-Density Approximation
• 3.4 Results for Atoms, Molecules, and Solids
• 3.5 Extensions and Limitations
• 4. Quantum-Chemical Approach to Electron Correlations
• 4.1 Configuration Interactions
• 4.2 Coupled-Cluster Methods
• 4.3 Many-Body Perturbation Theory
• 5. The Projection Technique and Use of Local Operators
• 5.1 The Projection Technique
• 5.2 Local Operators
• 5.3 Simplified Correlation Calculations
• 6. Excited States
• 6.1 CI Calculations and Basis Set Requirements
• 6.2 Green's Function Method
• 6.3 Local Operators
• 7. Finite-Temperature-Techniques
• 7.1 The Statistical Operator
• 7.2 Functional-Integral Method
• 7.3 Monte Carlo Methods
• 8. Correlations in Atoms and Molecules
• 8.1 Atoms
• 8.2 Hydrocarbon Molecules
• 8.3 Molecules Consisting of First-Row Atoms
• 8.4 Strength of Correlations in Different Bonds
• 8.5 Polymers
• 8.6 Photoionization Spectra
• 9. Semiconductors and Insulators
• 9.1 Ground-State Correlations
• 9.2 Excited States
• 10. Homogeneous Metallic Systems
• 10.1 Fermi-Liquid Approach
• 10.2 Charge Screening and the Random Phase Approximation
• 10.3 Spin Fluctuations
• 11. Transition Metals
• 11.1 Correlated Ground State
• 11.2 Excited States
• 11.3 Finite Temperatures
• 12. Strongly Correlated Electrons
• 12.1 Molecules
• 12.2 Kondo Effect
• 12.3 Hubbard Hamiltonian
• 13. Heavy-Fermion Systems
• 13.1 The Fermi Surface and Quasiparticle Excitations
• 13.2 Model Hamiltonian and Slave Bosons
• 13.3 Noncrossing Approximation
• 13.4 Variational Wavefunctions
• 13.5 Quasiparticle Interactions
• 13.6 Quasiparticle-Phonon Interactions Based on Strong Correlations
• 14. Superconductivity and the High-Tc Materials
• 14.1 The Superconducting State
• 14.2 Electronic Structure of the High-Tc Materials
• 14.3 2D Heisenberg Antiferromagnet
• 14.4 Electronic Excitations in the Cu-O Planes
• Appendices.

Quantum chemistry and solid-state theory are two important related fields of research that have grown up with almost no cross communication. This book bridges the gap between the two. In the first half, new concepts for treating weak and strong correlations are developed, and standard quantum-chemical methods, as well as density functional, Green's function, functional integral, and Monte Carlo methods are discussed. The second half discusses applications of the theory to molecules, semiconductors, homogeneous metallic systems, transition metals, and strongly correlated systems such as heavy-fermion systems and the new high-Tc superconducting materials.

• Theoretical Advances
• Specific Kerr Constants of Rigid, Ellipsoidal Macromolecules in Conducting Solution at Very Low Ionic Strength
• Transient Electric Birefringence of Macromolecular Solutions at Reversing Fields of Arbitrary Strength and Duration
• The Limit of the Numerical Method of Inverting the Laplace Transformation and the Uniqueness of Relaxation Distribution Function Obtained by the Method
• Low Angle Approximations to the Theory of Alternating Electric Field Light Scattering
• A Theory of Dynamic Light-Scattering by Flexible Macromolecules in a Fluctuating Electric Field
• Electro-Optical Responses of Chiral Substances
• Absorption Phenomena
• An Instrument for the Measurement of Electric Dichroism
• Simultaneous Measurement of Dichroism and Birefringence on Suspensions of Absorbing Particles
• Electric Dichroism of Purple Membrane
• Electrochromism of Organic Dyes in Polymer Matrices
• Electrically Induced Fluorescence Changes from Solutions of Dye Tagged Polyribonucleotides
• Polarized Fluorescence in an Electric Field: Theoretical Calculation at Arbitrary Fields. Experimental Comparison with Other Electrooptical Effects. Saturation of the Induced Dipole Moment in Polyelectrolytes
• Nucleic Acids and Polynucleotides
• Dielectric Properties of Low-Molecular Weight DNA in Aqueous Solutions at Low Ionic Strength
• Electro-Optic Measurement of?-ray Induced Damage in DNA
• Physical Studies of Hg(ll) and Ag(l) DNA Complexes
• Theory
• Electric-Field Induced Orientation of Polynucleotides
• The Stabilized Induced Dipole in Solutions of Polynucleotides
• Biological Systems
• Electro-Optical Properties of Nucleosomes and Nucleosomal DNA
• Polarisability Anisotropy as an Indicator of the Effects of Aminoglycoside Antibiotics on Sensitive, Dependent and Resistant Strains of E. coli
• Rotational Diffusion Coefficients of Complex Macromolecules
• Determination of Rotational Diffusion Coefficients of the Bacteriophages T4B and T7 by Depolarized Dynamic Light Scattering. The Influence of Double Scattering
• Effects of Calcium and ATP on the Conformation of F-Actin in Vivo and In Vitro
• Electric Birefringence of Cartilage Proteoglycan and its Association with Hyaluronic Acid
• An Electrical Birefringence Study of the Contribution of Permanent and Induced Dipole Moments to Acid-Soluble Collagen Polarization
• Polyelectrolytes and Polymers
• Electro-Optical Changes in Biopolymers
• Chemical and Rotational Contributions
• Reversal of Birefringence Sign of Natural and Synthetic Polyelectrolytes in the Presence of Metal Cations and Coordination Complexes
• Electro-Optic Study of the Conformational Changes Induced in Partially Charged Poly-4-Vinylpyridine by Ions of Heavy Metals
• Kerr Constants of Naturally-Occurring?-Amino Acids in Aqueous Solution
• A Bridge Method for Measuring the Dielectric Relaxation of Conducting Solutions
• Photoconductivity and Dielectric Properties of Polyhexamethylene Adipamide
• Colloidal Systems
• Electro-Optic Studies of Colloids and their Stability
• Size Distributions of Rigid Colloids from Transient Birefringence Data
• Length Dependence of the Ionic Contribution to the Anisotropy of the Electrical Polarisability for Rigid Rods
• Flow Alignment of a Colloidal Solution Which Can Undergo a Transition from the Isotropic to the Nematic Phase (Liquid Crystal)
• Quasi-Crystals Produced By Colloidal Photochrome Dyes in an Applied Electric Field
• Effect of CTAB on Colloidal Suspensions of Sepiolite
• A Study by Light Scattering, Electric Birefringence, Laser Line Broadening and Electrophoretic Light Scattering
• Laser and High Field Effects
• Some Evidences for a Conformational Change of Polypeptide Induced by Strong Electric Fields
• Nonlinear Dielectric Effect of PBLG in Nonpolar Medium
• Laser and Electric Field Induced Kerr Effect Studies on Nematic Liquid Crystals
• Slow Non-Critical Molecular Reorientation in the Isotropic Phases of Nematogens
• A Comparison of Optico-Optical Scattering and Birefringence Measurements on Wyoming Sodium Bentonite Suspensions
• Laser Photoinduced Changes in the High Frequency Dielectric Constant of Chloroplasts and Dyes
• Relation Between Electric Field-Induced Optical Rectification and Electro-Optic Kerr Effect in Macromolecular Solutions.

Theoretical Advances.- Specific Kerr Constants of Rigid, Ellipsoidal Macromolecules in Conducting Solution at Very Low Ionic Strength.- Transient Electric Birefringence of Macromolecular Solutions at Reversing Fields of Arbitrary Strength and Duration.- The Limit of the Numerical Method of Inverting the Laplace Transformation and the Uniqueness of Relaxation Distribution Function Obtained by the Method.- Low Angle Approximations to the Theory of Alternating Electric Field Light Scattering.- A Theory of Dynamic Light-Scattering by Flexible Macromolecules in a Fluctuating Electric Field.- Electr.

This issue highlights the Lawrence Livermore National Laboratory`s 1993 accomplishments in our mission areas and core programs: economic competitiveness, national security, energy, the environment, lasers, biology and biotechnology, engineering, physics, chemistry, materials science, computers and computing, and science and math education. Secondary topics include: nonproliferation, arms control, international security, environmental remediation, and waste management.

This report highlights various research programs conducted at the Lab to include: defense systems, laser research, fusion energy, biomedical and environmental sciences, engineering, physics, chemistry, materials science, and computational analysis. It also contains a statement on the state of the Lab and Laboratory Administration. (JEF)

• 1 Fractals and Multifractals: The Interplay of Physics and Geometry (With 30 Figures).- 1.1 Introduction.- 1.2 Nonrandom Fractals.- 1.3 Random Fractals: The Unbiased Random Walk.- 1.4 The Concept of a Characteristic Length.- 1.5 Functional Equations and Fractal Dimension.- 1.6 An Archetype: Diffusion Limited Aggregation.- 1.7 DLA: Fractal Properties.- 1.8 DLA: Multifractal Properties.- 1.8.1 General Considerations.- 1.8.2 "Phase Transition" in 2d DLA.- 1.8.3 The Void-Channel Model of 2d DLA Growth.- 1.8.4 Multifractal Scaling of 3d DLA.- 1.9 Scaling Properties of the Perimeter of 2d DLA: The "Glove" Algorithm.- 1.9.1 Determination of the l Perimeter.- 1.9.2 The l Gloves.- 1.9.3 Necks and Lagoons.- 1.10 Multiscaling.- 1.11 The DLA Skeleton.- 1.12 Applications of DLA to Fluid Mechanics.- 1.12.1 Archetype 1: The Ising Model and Its Variants.- 1.12.2 Archetype 2: Random Percolation and Its Variants.- 1.12.3 Archetype 3: The Laplace Equation and Its Variants.- 1.13 Applications of DLA to Dendritic Growth.- 1.13.1 Fluid Models of Dendritic Growth.- 1.13.2 Noise Reduction.- 1.13.3 Dendritic Solid Patterns: "Snow Crystals".- 1.13.4 Dendritic Solid Patterns: Growth of NH4Br.- 1.14 Other Fractal Dimensions.- 1.14.1 The Fractal Dimension dw of a Random Walk.- 1.14.2 The Fractal Dimension dmin ? 1/?? of the Minimum Path.- 1.14.3 Fractal Geometry of the Critical Path: "Volatile Fractals".- 1.15 Surfaces and Interfaces.- 1.15.1 Self-Similar Structures.- 1.15.2 Self-Affine Structures.- 1.A Appendix: Analogies Between Thermodynamics and Multifractal Scaling.- References.- 2 Percolation I (With 24 Figures).- 2.1 Introduction.- 2.2 Percolation as a Critical Phenomenon.- 2.3 Structural Properties.- 2.4 Exact Results.- 2.4.1 One-Dimensional Systems.- 2.4.2 The Cayley Tree.- 2.5 Scaling Theory.- 2.5.1 Scaling in the Infinite Lattice.- 2.5.2 Crossover Phenomena.- 2.5.3 Finite-Size Effects.- 2.6 Related Percolation Problems.- 2.6.1 Epidemics and Forest Fires.- 2.6.2 Kinetic Gelation.- 2.6.3 Branched Polymers.- 2.6.4 Invasion Percolation.- 2.6.5 Directed Percolation.- 2.7 Numerical Approaches.- 2.7.1 Hoshen-Kopelman Method.- 2.7.2 Leath Method.- 2.7.3 Ziff Method.- 2.8 Theoretical Approaches.- 2.8.1 Deterministic Fractal Models.- 2.8.2 Series Expansion.- 2.8.3 Small-Cell Renormalization.- 2.8.4 Potts Model, Field Theory, and ? Expansion.- 2.A Appendix: The Generating Function Method.- References.- 3 Percolation II (With 20 Figures).- 3.1 Introduction.- 3.2 Anomalous Transport in Fractals.- 3.2.1 Normal Transport in Ordinary Lattices.- 3.2.2 Transport in Fractal Substrates.- 3.3 Transport in Percolation Clusters.- 3.3.1 Diffusion in the Infinite Cluster.- 3.3.2 Diffusion in the Percolation System.- 3.3.3 Conductivity in the Percolation System.- 3.3.4 Transport in Two-Component Systems.- 3.3.5 Elasticity in Two-Component Systems.- 3.4 Fractons.- 3.4.1 Elasticity.- 3.4.2 Vibrations of the Infinite Cluster.- 3.4.3 Vibrations in the Percolation System.- 3.4.4 Quantum Percolation.- 3.5 ac Transport.- 3.5.1 Lattice-Gas Model.- 3.5.2 Equivalent Circuit Model.- 3.6 Dynamical Exponents.- 3.6.1 Rigorous Bounds.- 3.6.2 Numerical Methods.- 3.6.3 Series Expansion and Renormalization Methods.- 3.6.4 Continuum Percolation.- 3.6.5 Summary of Transport Exponents.- 3.7 Multifractals.- 3.7.1 Voltage Distribution.- 3.7.2 Random Walks on Percolation.- 3.8 Related Transport Problems.- 3.8.1 Biased Diffusion.- 3.8.2 Dynamic Percolation.- 3.8.3 The Dynamic Structure Model of Ionic Glasses.- 3.8.4 Trapping and Diffusion Controlled Reactions.- References.- 4 Fractal Growth (With 4 Figures).- 4.1 Introduction.- 4.2 Fractals and Multifractals.- 4.3 Growth Models.- 4.3.1 Eden Model.- 4.3.2 Percolation.- 4.3.3 Invasion Percolation.- 4.4 Laplacian Growth Model.- 4.4.1 Diffusion Limited Aggregation.- 4.4.2 Dielectric Breakdown Model.- 4.4.3 Viscous Fingering.- 4.4.4 Biological Growth Phenomena.- 4.5 Aggregation in Percolating Systems.- 4.5.1 Computer Simulations.- 4.5.2 Viscous Fingers Experiments.- 4.5.3 Exact Results on Model Fractals.- 4.5.4 Crossover to Homogeneous Behavior.- 4.6 Crossover in Dielectric Breakdown with Cutoffs.- 4.7 Is Growth Multifractal?.- 4.8 Conclusion.- References.- 5 Fractures (With 18 Figures).- 5.1 Introduction.- 5.2 Some Basic Notions of Elasticity and Fracture.- 5.2.1 Phenomenological Description.- 5.2.2 Elastic Equations of Motion.- 5.3 Fracture as a Growth Model.- 5.3.1 Formulation as a Moving Boundary Condition Problem.- 5.3.2 Linear Stability Analysis.- 5.4 Modelisation of Fracture on a Lattice.- 5.4.1 Lattice Models.- 5.4.2 Equations and Their Boundary Conditions.- 5.4.3 Connectivity.- 5.4.4 The Breaking Rule.- 5.4.5 The Breaking of a Bond.- 5.4.6 Summary.- 5.5 Deterministic Growth of a Fractal Crack.- 5.6 Scaling Laws of the Fracture of Heterogeneous Media.- 5.7 Hydraulic Fracture.- 5.8 Conclusion.- References.- 6 Transport Across Irregular Interfaces: Fractal Electrodes, Membranes and Catalysts (With 8 Figures).- 6.1 Introduction.- 6.2 The Electrode Problem and the Constant Phase Angle Conjecture.- 6.3 The Diffusion Impedance and the Measurement of the Minkowski-Bouligand Exterior Dimension.- 6.4 The Generalized Modified Sierpinski Electrode.- 6.5 A General Formulation of Laplacian Transfer Across Irregular Surfaces.- 6.6 Electrodes, Roots, Lungs,
• 6.7 Fractal Catalysts.- 6.8 Summary.- References.- 7 Fractal Surfaces and Interfaces (With 27 Figures).- 7.1 Introduction.- 7.2 Rough Surfaces of Solids.- 7.2.1 Self-Affine Description of Rough Surfaces.- 7.2.2 Growing Rough Surfaces: The Dynamic Scaling Hypothesis.- 7.2.3 Deposition and Deposition Models.- 7.2.4 Fractures.- 7.3 Diffusion Fronts: Natural Fractal Interfaces in Solids.- 7.3.1 Diffusion Fronts of Noninteracting Particles.- 7.3.2 Diffusion Fronts in d = 3.- 7.3.3 Diffusion Fronts of Interacting Particles.- 7.3.4 Fluctuations in Diffusion Fronts.- 7.4 Fractal Fluid-Fluid Interfaces.- 7.4.1 Viscous Fingering.- 7.4.2 Multiphase Flow in Porous Media.- 7.5 Membranes and Tethered Surfaces.- 7.6 Conclusions.- References.- 8 Fractals and Experiments (With 18 Figures).- 8.1 Introduction.- 8.2 Growth Experiments: How to Make a Fractal.- 8.2.1 The Generic DLA Model.- 8.2.2 Dielectric Breakdown.- 8.2.3 Electrodeposition.- 8.2.4 Viscous Fingering.- 8.2.5 Invasion Percolation.- 8.2.6 Colloidal Aggregation.- 8.3 Structure Experiments: How to Determine the Fractal Dimension.- 8.3.1 Image Analysis.- 8.3.2 Scattering Experiments.- 8.3.3 Sacttering Formalism.- 8.4 Physical Properties.- 8.4.1 Mechanical Properties.- 8.4.2 Thermal Properties.- 8.5 Outlook.- References.- 9 Cellular Automata (With 6 Figures).- 9.1 Introduction.- 9.2 A Simple Example.- 9.3 The Kauffman Model.- 9.4 Classification of Cellular Automata.- 9.5 Recent Biologically Motivated Developments.- 9.A Appendix.- 9.A.1 Q2R Approximation for Ising Models.- 9.A.2 Immunologically Motivated Cellular Automata.- 9.A.3 Hydrodynamic Cellular Automata.- References.- 10 Exactly Self-similar Left-sided Multifractals with new Appendices B and C by Rudolf H. Riedi and Benoit B. Mandelbrot (With 10 Figures).- 10.1 Introduction.- 10.1.1 Two Distinct Meanings of Multifractality.- 10.1.2 "Anomalies".- 10.2 Nonrandom Multifractals with an Infinite Base.- 10.3 Left-sided Multifractality with Exponential Decay of Smallest Probability.- 10.4 A Gradual Crossover from Restricted to Left-sided Multifractals.- 10.5 Pre-asymptotics.- 10.5.1 Sampling of Multiplicatively Generated Measures by a Random Walk.- 10.5.2 An "Effective" f(?).- 10.6 Miscellaneous Remarks.- 10.7 Summary.- 10.A Details of Calculations and Further Discussions.- 10.A.1 Solution of (10.2).- 10.A.2 The Case ?min = 0.- 10.B Multifractal Formalism for Infinite Multinomial Measures, by R.H. Riedi and B.B. Mandelbrot.- 10.C The Minkowski Measure and Its Left-sided f(?), by B.B. Mandelbrot.- 10.C.1 The Minkowski Measure on the Interval [0,1].- 10.C.2 The Functions f(?) and f?(?) of the Minkowski Measure.- 10.C.3 Remark: On Continuous Models as Approximations, and on "Thermodynamics".- 10.C.4 Remark on the Role of the Minkowski Measure in the Study of Dynamical Systems. Parabolic Versus Hyperbolic Systems.- 10.C.5 In Lieu of Conclusion.- References.
• (source: Nielsen Book Data)

Fractals and disordered systems have recently become the focus of intense interest in research. This book discusses in great detail the effects of disorder on mesoscopic scales (fractures, aggregates, colloids, surfaces and interfaces, glasses and polymers) and presents tools to describe them in mathematical language. A substantial part is devoted to the development of scaling theories based on fractal concepts. In ten chapters written by leading experts in the field, the reader is introduced to basic concepts and techniques in disordered systems and is led to the forefront of current research. This second edition has been substantially revised and updates the literature in this important field.
(source: Nielsen Book Data)

• 1 Mathematical Thinking
• 2. Numbers 3 Algebra 4 Trigonometry 5 Analytic Geometry 6 Calculus 7 Series and Integrals 8 Differential Equations 9 Matrix Algebra 10 Multivariable Calculus 11 Vector Analysis 12 Special Functions 13 Complex Variables.
• (source: Nielsen Book Data)

This book reminds students in junior, senior and graduate level courses in physics, chemistry and engineering of the math they may have forgotten (or learned imperfectly) that is needed to succeed in science courses. The focus is on math actually used in physics, chemistry, and engineering, and the approach to mathematics begins with 12 examples of increasing complexity, designed to hone the student's ability to think in mathematical terms and to apply quantitative methods to scientific problems. Detailed illustrations and links to reference material online help further comprehension. The second edition features new problems and illustrations and features expanded chapters on matrix algebra and differential equations.
(source: Nielsen Book Data)

• Physics.- Finite difference modelling of elastic wave propagation in the Earth's uppermost mantle.- Direct Simulation of Seismic Wave Propagation.- Summary of Project 11172.- Development and Astrophysical Applications of a Parallel Smoothed Particle Hydrodynamics Code with MPI.- Collisional dynamics around black hole binaries in galactic centres.- IMD - A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics.- Symmetrie diblock copolymers confined into thin films: A Monte Carlo investigation on the CRAY T3E.- Molecular Dynamics of Covalent Crystals.- Simulation of random copolymers at selective interfaces and of cross-linked polymer blends.- Towards the Limits of present-day Supercomputers: Exact Diagonalization of Strongly Correlated Electron-Phonon Systems.- The Metal-Insulator Transition in the Hubbard Model.- Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC.- Computational Methods in Chemistry and Molecular Biology.- The multi-reference configuration interaction method on massively parallel architectures.- Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants.- High Level Quantum-Chemical Computations on the Cyclizations of Enyne Allenes.- MD Simulation of a Phospholipid Bilayer.- Three-Dimensional Organization of Chromosome Territories and the Human Cell Nucleus.- Computational Fluid Dynamics (CFD).- Parallel Computation of Interface Dynamics in Incompressible Two-Phase Flows.- Numerical Simulation of Fluid Flow and Heat Transfer in an Industrial Czochralski Melt Using a Parallel-Vector Supercomputer.- Numerical flow simulation in cylindrical geometries.- DNS of Laminar-Turbulent Transition in Separation Bubbles.- Numerical Simulation of Supersonic Hydrogen-Air Combustion.- Computation of Turbulent Flows with Separation by Coherent Structure Capturing.- Large Eddy Simulation of the Flow around a Circular Cylinder.- Direct Numerical Simulations of an Adverse Pressure Gradient Turbulent Boundary Layer on High Performance Computers.- Aeroelastic Analysis of a Helicopter Rotor in Forward Flight.- Flow with chemical reaction.- Investigation of Chemistry-Turbulence Interactions Using DNS on the Cray T3E.- Multigrid Convergence Acceleration for Non-Reactive and Reactive Flows.- Quasi-Particles in a Three-Dimensional Three-Component Reaction-Diffusion System.- Upwind Relaxation Algorithm for Re-entry Nonequilibrium Flows.- 3D Simulation of instationary turbulent flow and combustion in internal combustion engines.- Numerical prediction of load changes in a coal-fired utility boiler.- Structural Mechanics and Electrical Engineering.- Design and Application of Object Oriented Parallel Data Structures in Particle and Continuous Systems.- Computation of Electromagnetic Fields by the Method of Moments on the CRAY T3E: Iterative Solution Techniques and Large Scale Applications.- Numerical Treatment of Time Varying Magnetic Fields in Power Transformers by Using the Boundary Element Method (BEM).- Direct and Inverse Electromagnetic Scattering.- Computer Science.- Fine-Grained Multithreading on the Cray T3E.- ParGrad System: Dynamical Adaptation of the Parallelism Degree of Programs on Cray T3E.- Comparative Measurements of the Solution of PDE's on the PARAGON and the SB-PRAM.- KaHPF: Compiler generated Data Prefetching for HPF.- A Parallel Object Oriented Framework for Particle Methods.- Parallel solution of Partial Differential Equations with Adaptive Multigrid Methods on Unstructured Grids.- Coupling and Parallelization of Grid-based Numerical Simulation Software.
• (source: Nielsen Book Data)

The book contains reports about the most significant projects from science and engineering of the Federal High Performance Computing Center Stuttgart (HLRS). They were carefully selected in a peer-review process and are showcases of an innovative combination of state-of-the-art modeling, novel algorithms and the use of leading-edge parallel computer technology. The projects of HLRS are using supercomputer systems operated jointly by university and industry and therefore a special emphasis has been put on the industrial relevance of results and methods.
(source: Nielsen Book Data)
Prof. Dr. Egon Krause Aerodynamisches Institut, RWTH Aachen Wiillnerstr. 5 u. 7, D-52062 Aachen Prof. Dr. Willi Jager Interdisziplinares Zentrum fiir Wissenschaftliches Rechnen Universitat Heidelberg 1m Neuenheimer Feld 368, D-69120 Heidelberg High Performance Computing is progressing as a discipline providing im- portant tools for research and development in science and industry. The High- Performance Computing Center Stuttgart (HLRS) is not only providing the facilities, hard- and software for a growing community of researchers and developers, but it also promotes the know-how to use supercomputers effi- ciently. Regular exchange of information, of ideas and methods is essential in improving the proper use of the facilities, and their performance as well as the application of algorithms and of simulation techniques. A Second Result and Review Workshop on High-Performance Computing in Science and Engineering, (October 4 -6,1999) was organized by the HLRS in order to give an overview of the scientific work carried out during the past year and to demonstrate the state of the art in the various fields. In 1998 the Land Baden-Wiirttemberg decided to extend the responsibilities of the Steering Committee of the HLRS and therewith also the rules of access to its Scientific Supercomputing Center (SSC) Karlsruhe. That center was recently upgraded with the IBM RS 6000 SP, thereby significantly increasing the attractivity of the two centers, since the joint portfolio of computer- architectures now covers most of the application-profile of their users.
(source: Nielsen Book Data)

• I High Performance Systems
• TeraFlops Computing with the Hitachi SR8000-F1: From Vision to Reality
• II Computational Fluid Dynamics
• Numerical Prediction of Deformations and Oscillations of Wind-Exposed Structures
• Large-Eddy and Detached-Eddy Simulation of the Flow Around High-Lift Configurations
• Direct Simulation with the Lattice Boltzmann Code BEST of Developed Turbulence in Channel Flows
• DNS of Homogeneous Shear Flow and Data Analysis for the Development of a Four-Equation Turbulence Model
• Large-Eddy Simulations of High Reynolds Number Flow Around a Circular Cylinder
• Numerical Simulation of Passively Controlled Turbulent Flows over Sharp
• Edged and Smoothly Contoured Backward
• Facing Steps
• Parallel Single- and Multiphase CFD-Applications Using Lattice Boltzmann Methods
• Models of Type Ia Supernova Explosions
• Direct Numerical Simulation of Boundary Layer Separation along a Curved Wall with Oscillating Oncoming Flow
• III Biosciences
• QM/MM Study of Rhodopsin
• Simulation of Neuronal Map Formation in the Primary Visual Cortex
• IV Chemistry
• A User-Oriented Set of Quantum Chemical Benchmarks
• Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors
• Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysis
• Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution
• V Solid-State Physics
• Large Scale Car-Parrinello Simulation of Fully Hydrated DNA
• Metal-Insulator Transitions and Realistic Modelling of Correlated Electron Systems
• Monte Carlo Studies of Three-Dimensional Bond-Diluted Ferromagnets
• Microwave Ionisation of Non-Hydrogenic Alkali Rydberg States
• Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystals
• Optical Response of Semiconductor Surfaces and Molecules Calculated from First Principles
• Phase Fluctuations and the Role of Electron Phonon Coupling in High-TcSuperconductors
• The Cluster-Perturbation-Theory and its Application to Strongly-Correlated Materials
• Object-Oriented C++ Class Library for Many Body Physics on Finite Lattices and a First Application to High-Temperature Superconductivity
• From Fermi Liquid to Non-Fermi Liquid Physics
• Influence of Non-Local Fluctuations in Low-Dimensional Fermion Systems
• One-Dimensional Electron-Phonon Systems: Mott- Versus Peierls-Insulators
• VI Geophysics
• 3-D Seismic Wave Propagation on a Global and Regional Scale: Earthquakes, Fault Zones, Volcanoes
• VII Fundamental Physics
• Simulation of QCD with Dynamical Quarks
• Quantum Chromodynamics with Chiral Quarks
• Three-Nucleon Force in the4He Scattering System
• Simulations of the Local Universe
• The Free Electron Maser in Pulsar Magnetospheres
• VIII Computer Science
• Pseudo-Vectorization and RISC Optimization Techniques for the Hitachi SR8000 Architecture
• Automatic Performance Analysis on Hitachi SR8000
• Adapting PAxML to the Hitachi SR8000-F1 Supercomputer
• Load Balancing for Spatial-Grid-Based Parallel Numeric Simulations on Clusters of SMPs
• A Case Study from an Industrial CFD Simulation
• Scientific Progress in the Par-EXPDE-Project
• gridlib
• A Parallel, Object-Oriented Framework for Hierarchical-Hybrid Grid Structures in Technical Simulation and Scientific Visualization.

This volume presents a selection of reports from scientific projects requiring high end computing resources on the Hitachi SR8000-F1 supercomputer operated by Leibniz Computing Center in Munich. All reports were presented at the joint HLRB and KONWHIR workshop at the Technical University of Munich in October 2002. The following areas of scientific research are covered: Applied Mathematics, Biosciences, Chemistry, Computational Fluid Dynamics, Cosmology, Geosciences, High-Energy Physics, Informatics, Nuclear Physics, Solid-State Physics. Moreover, projects from interdisciplinary research within the KONWIHR framework (Competence Network for Scientific High Performance Computing in Bavaria) are also included. Each report summarizes its scientific background and discusses the results with special consideration of the quantity and quality of Hitachi SR8000 resources needed to complete the research.

Multi-disciplinary analysis is becoming more and more important to tackle todays complex engineering problems. Therefore, computational tools must be able to handle the complex multi-physics requirements of these problems. A computer code may need to handle the physics associated with fluid dynamics, structural mechanics, heat transfer, chemistry, electro-magnetics, or a variety of other disciplines--all coupled in a highly non-linear system. The objective of this project was to couple an incompressible fluid dynamics package to a solid mechanics code. The code uses finite-element methods and is useful for three-dimensional transient problems with fluid-structure interaction. The code is designed for efficient performance on large multi-processor machines. An ALE finite element method was developed to investigate fluid-structure interaction. The write-up contains information about the method, the problem formulation, and some results from example test problems.

The Institutional Research and Development (IR and D) program was established at the Lawrence Livermore National Laboratory (LLNL) by the Director in October 1984. The IR and D program fosters exploratory work to advance science and technology; disciplinary research to create varied, innovative approaches to selected scientific fields; and long-term research in support of the defense and energy missions at LLNL. Each project in the IR and D program was selected after personal interviews by the Director and his delegates and was deemed to show unusual promise. These projects include research in the following fields: chemistry and materials science, computation, earth sciences, engineering, nuclear chemistry, biotechnology, environmental consequences of nuclear war, geophysics and planetary physics, and supercomputer research and development. A separate section of the report is devoted to research projects receiving individual awards.

The Institutional Research and Development program at Lawrence Livermore National Laboratory fosters exploratory work to advance science and technology, disciplinary research to develop innovative solutions to problems in various scientific fields, and long-term interdisciplinary research in support of defense and energy missions. This annual report describes research funded under this program for FY87. (DWL)

The Laboratory's Institutional Research and Development (IR and D) Program was established in 1984 to foster exploratory work to advance science and technology, disciplinary research to develop innovative solutions to support our national defense and energy missions. In FY 1988, the IR and D Program was funded by a 2% assessment on the Laboratory's operating budget. Our policy is to use these funds for researching innovative ideas in LLNL's areas of expertise and for developing new areas of expertise that we perceive to be in the national interest. The technical and scientific accomplishments of each project and of each institute funded this year are presented in this report. The projects were selected because they are expected to advance research in important areas that are too basic or too time consuming to be funded by the developmental programs or because they are somewhat risky projects that have the promise of high payoff. We are continually reappraising the IR and D Program. In particular, we seek new candidates for the Director's Initiatives, and we constantly reassess the work in progress. Each year, we make adjustments to further the Laboratory's policy of using the IR and D Program to fund innovative ideas with high potential for enhancing programmatic activities of national importance.

• Introduction
• Benzenoid Systems: Basic Concepts
• Kekulé Structures and Their Numbers: General Results
• Introduction to the Enumeration of Kekulé Structures
• Non-Kekuléan and Essentially Disconnected Benzenoid Systems
• Catacondensed Benzenoids
• Annelated Benzenoids
• Classes of Basic Benzenoids (I)
• Classes of Basic Benzenoids (II): Multiple Zigzag Chain
• Regular Three-, Four- and Five-Tier Strips
• Classes of Basic Benzenoids (III)
• Classes of Basic Benzenoids (IV): Rectangles
• Regular Six-Tier Strips and Related Systems
• Determinant Formulas
• Algorithm: A Generalization
• Pericondensed All-Benzenoids and Related Classes
• Benzenoids with Repeated Units
• Distribution of K, and Kekulé Structure Statistics
• Bibliography
• Subject Index.

This text outlines the basic facts concerning Kekulé structures in benzenoid hydrocarbons: their history, applications and especially enumeration. The book is primarily aimed at organic and theoretical chemists interested in the enumeration of Kekulé structures of conjugated hydrocarbons as well as to scientists working in the field of mathematical and computational chemistry. The level of mathematics required from the reader matches the skills of normally educated undergraduate chemistry students. Furthermore, all important combinatorial formulas are exemplified and illustrated by pertinent special cases. The book may be of some relevance also to mathematicians wishing to learn about contemporary applications of combinatorics, graph theory and other branches of discrete mathematics.

The Department of Energy Order DOE 5000.4A establishes DOE's policy and guidelines regarding Laboratory Directed Research and Development (LDRD) at its multiprogram laboratories. As described in 5000.4A, LDRD is research and development of a creative and innovative nature which is selected by the Laboratory Director or his or her designee, for the purpose of maintaining the scientific and technological vitality of the Laboratory and to respond to scientific and technological opportunities in conformance with the guidelines in this order. Consistent with the Mission Statement and Strategic Plan provided in PNL's Institutional Plan, the LDRD investments are focused on developing new and innovative approaches to research related to our core competencies.'' Currently, PNL's core competencies have been identified as: integrated environmental research; process science and engineering; energy distribution and utilization. In this report, the individual summaries of Laboratory-level LDRD projects are organized according to these corecompetencies. The largest proportion of Laboratory-level LDRD funds is allocated to the core competency of integrated environmental research. The projects described in this report represent PNL's investment in its future and are vital to maintaining the ability to develop creative solutions for the scientific and technical challenges faced by DOE and the nation. The report provides an overview of PNL's LDRD program and the management process used for the program and project summaries for each LDRD project.

The Department of Energy Order DOE 5000.4A establishes DOE`s policy and guidelines regarding Laboratory Directed Research and Development (LDRD) at its multiprogram laboratories. As described in 5000.4A, LDRD is ``research and development of a creative and innovative nature which is selected by the Laboratory Director or his or her designee, for the purpose of maintaining the scientific and technological vitality of the Laboratory and to respond to scientific and technological opportunities in conformance with the guidelines in this order. Consistent with the Mission Statement and Strategic Plan provided in PNL`s Institutional Plan, the LDRD investments are focused on developing new and innovative approaches to research related to our ``core competencies.`` Currently, PNL`s core competencies have been identified as: integrated environmental research; process science and engineering; energy distribution and utilization. In this report, the individual summaries of Laboratory-level LDRD projects are organized according to these corecompetencies. The largest proportion of Laboratory-level LDRD funds is allocated to the core competency of integrated environmental research. The projects described in this report represent PNL`s investment in its future and are vital to maintaining the ability to develop creative solutions for the scientific and technical challenges faced by DOE and the nation. The report provides an overview of PNL`s LDRD program and the management process used for the program and project summaries for each LDRD project.

This report is compiled from annual reports submitted by principal investigators following the close of the 1992 fiscal year. It describes the projects supported and summarizes their accomplishments. It constitutes a part of the Laboratory Directed Research and Development program planning and documentation process that includes an annual planning cycle, projection selection, implementation, and review. The Divisions that report include: Accelerator and Fusion Research, Chemical Sciences, Earth Sciences, Energy and Environment, Engineering, Environment and Safety and Health, Information and Computing Sciences, Life Sciences, Materials Sciences, Nuclear Science, Physics and Structural Biology.

This report is compiled from annual reports submitted by principal investigators following the close of the 1992 fiscal year. It describes the projects supported and summarizes their accomplishments. It constitutes a part of the Laboratory Directed Research and Development program planning and documentation process that includes an annual planning cycle, projection selection, implementation, and review. The Divisions that report include: Accelerator and Fusion Research, Chemical Sciences, Earth Sciences, Energy and Environment, Engineering, Environment and Safety and Health, Information and Computing Sciences, Life Sciences, Materials Sciences, Nuclear Science, Physics and Structural Biology.

The Ernest Orlando Lawrence Berkeley National Laboratory (Berkeley Lab) Laboratory Directed Research and Development Program FY 1996 report is compiled from annual reports submitted by principal investigators following the close of the fiscal year. This report describes the projects supported and summarizes their accomplishments. It constitutes a part of the Laboratory Directed Research and Development (LDRD) program planning and documentation process that includes an annual planning cycle, projection selection, implementation, and review. The Berkeley Lab LDRD program is a critical tool for directing the Laboratory`s forefront scientific research capabilities toward vital, excellent, and emerging scientific challenges. The program provides the resources for Berkeley Lab scientists to make rapid and significant contributions to critical national science and technology problems. The LDRD program also advances the Laboratory`s core competencies, foundations, and scientific capability, and permits exploration of exciting new opportunities. Areas eligible for support include: (1) Work in forefront areas of science and technology that enrich Laboratory research and development capability; (2) Advanced study of new hypotheses, new experiments, and innovative approaches to develop new concepts or knowledge; (3) Experiments directed toward proof of principle for initial hypothesis testing or verification; and (4) Conception and preliminary technical analysis to explore possible instrumentation, experimental facilities, or new devices.

This report summarizes the FY 1996 goals and accomplishments of Laboratory-Directed Research and Development (LDRD) projects. It gives an overview of the LDRD program, summarizes work done on individual research projects, and provides an index to the projects` principal investigators. Projects are grouped by their LDRD component: Individual Projects, Competency Development, and Program Development. Within each component, they are further divided into nine technical disciplines: (1) materials science, (2) engineering and base technologies, (3) plasmas, fluids, and particle beams, (4) chemistry, (5) mathematics and computational sciences, (6) atomic and molecular physics, (7) geoscience, space science, and astrophysics, (8) nuclear and particle physics, and (9) biosciences.

The Lawrence Berkeley Laboratory 1992 Site Development Plan (SDP) provides analysis and policy guidance for the effective use and orderly development of land and facilities at the LBL main site. The SDP directly supports LBL's role as a multiprogram national laboratory operated by the University of California for the DOE. It is a concise policy document, prepared in compliance with DOE Order 4320.1B and based on revisions to the 1991 Technical Site Information (TSI). It also serves as the current DOE framework for the implementation of the 1987 Long Range Development Plan (LRDP) approved by the Regents of the University of California. The SDP is updated annually, with periodic major revisions consistent with DOE policy and approved plans of the Regents. The specific purposed of the SDP are to: Summarize the mission and community setting of the Laboratory; describe program trends and projections and future resource requirements; describe site planning goals and future facilities and land uses; and describe site planning issues and potential solutions. The SDP concisely expresses the policies for future development based on planning concepts, the anticipated needs of research programs, and site potential and constraints. The 1992 TSI document and other planning data provide detailed support for the plans identified in this document. Preparation of the SDP was coordinated by the Office for Planning and Development with technical support and data preparation by the Plant Engineering Department. Programmatic data and information are from program divisions and technical resource divisions, including the Environment, Health Safety Division. The 1992 SDP is consistent with approved university guidelines and future building area, land use, and population projections identified in the 1987 LRDP and the 1987 Site Development Plan Environmental Impact Report prepared under the California Environment Quality Act.

The Library Services Alliance is a unique multi-type library consortium committed to resource sharing. As a voluntary association of university and governmental laboratory libraries supporting scientific research, the Alliance has become a leader in New Mexico in using cooperative ventures to cost-effectively expand resources supporting their scientific and technical communities. During 1994, the alliance continued to expand on their strategic planning foundation to enhance access to research information for the scientific and technical communities. Significant progress was made in facilitating easy access to the on-line catalogs of member libraries via connections through the Internet. Access to Alliance resources is now available via the World Wide Web and Gopher, as well as links to other databases and electronic information. This report highlights the accomplishments of the Alliance during calendar year 1994.

• 1. Introduction.-
• 2. Superexchange Interaction in Magnetic Insulators.- 2.1 Anderson Model of Superexchange.- 2.2 Many-Electron Superexchange.- 2.3 Orbital Degeneracy and Magnetism.- 2.4 Charge-Transfer Magnetic Insulators.-
• 3. Localized Magnetic Moments of Impurities in Metals.- 3.1 Virtual Bound State.- 3.2 Anderson Model of Localized Magnetic Moments.- 3.3 Interaction of Impurities.- 3.4 Orbital Degeneracy and Quenching of Orbital Moment.- 3.5 Criteria for the Existence of Magnetic Moments Based on Ab Initio Calculations.-
• 4. Exchange Interactions in Metals.- 4.1 Stoner's Model of Ferromagnetism.- 4.2 Spin-Fluctuation Theories of Itinerant Magnetism.- 4.3 High-Temperature Magnetic Structures of Ferromagnets.-
• 5. Ab Initio Approaches to the Electronic Structure of Magnetic Crystals.- 5.1 Spin-Density Functional Approach.- 5.2 Band-Structure Approaches in the Green Function Formalism.- 5.3 Magnetic Interactions Within the LSDA.-
• 6. Results of Band-Structure Calculations for Transition Metals and Their Compounds.- 6.1 Electronic Structure of Magnetic 3d Metals.- 6.2 Intermetallic Compounds and the Concept of Covalent Magnetism.- 6.3 Antiferromagnetic Monoxides.- 6.4 Magnetic Structure and Exchange Interactions in High-Temperature Superconductors.- 6.4.1 Magnetic Ordering in Non-superconducting Cuprates: Experimental Results.- 6.4.2 Band-Structure and Cluster Calculations of Antiferromagnetic Ordering.- 6.4.3 Exchange Interaction Parameters in High-TC Superconductors.-
• 7. Magnetic Impurities in Metals.- 7.1 Impurities in Aluminium.- 7.2 Impurities in Transition Metals.- 7.2.1 Impurities in Pd.- 7.2.2 Impurities in Nb and Mo.- 7.2.3 Impurities in Early Transition Metals (Ti, Zr).- 7.3 Impurities in Magnetic Metals.- 7.3.1 Fe-Based Impurity Systems.- 7.3.2 Ni-Based Systems.- 7.3.3 Co-Based Impurities.- 7.3.4 Impurities in Antiferromagnets.- 7.3.5 Impurities in FeCo Alloys.- 7.4 Interaction of Impurities.-
• 8. Conclusion.- References.
• (source: Nielsen Book Data)

The quantum theory of magnetism is a well-developed part of contemporary solid-state physics. The basic concepts of this theory can be used to describe such important effects as ferromagnetic ordering oflocalized magnetic moments in crystals and ferromagnetism of metals produced by essentially delocalized electrons, as well as various types of mutual orientation of atomic magnetic moments in solids possessing different crystal lattices and compositions. In recent years, the spin-fluctuational approach has been developed, which can overcome some contradictions between "localized" and "itinerant" models in the quantum mechanics of magnetic crystals. These are only some of the principal achievements of quantum magnetic theory. Almost all of the known magnetic properties of solids can be qualitat- ively explained on the basis of its concepts. Further developments should open up the possibility of reliable quantitative description of magnetic properties of solids. Unfortunately, such calculations based on model concepts appear to be very complicated and, quite often, not definite enough. The rather small number of parameters of qualitative models are usually not able to take into account the very different types of magnetic interactions that appear in crystals. Further development of magnetic theory requires quantitative information on electronic wave function in the crystal considered. This can be proved by electronic band- structure and cluster calculations. In many cases the latter can be a starting point for quantitative calculations of parameters used in magnetic theory.
(source: Nielsen Book Data)

• Supersonic Combustion Status and Issues.- Discussion on Supersonic Combustion.- Flame Structure.- Numerical Modeling of Two-Dimensional Axisymmetric Laminar Diffusion Flames.- Relevance of Nonpremixed Laminar Flames to Turbulent Combustion.- Laminar-Flame Structure.- Discussion on Flame Structure.- Flame Stability.- Flame Stability.- Stability of Laminar Diffusion Flames in Compressible Mixing Layers.- Role of Acoustics in Combustion Instability.- Hydrodynamic Instabilities in Flames.- Discussion on Flame Stability.- Flame Holding/Extinction.- Mechanisms of Flame Stabilization in Subsonic and Supersonic Flows.- Fuel Injection and Flameholding in High Speed Combustion Systems.- Flame Holding in Unconfined Turbulent Premixed Flames.- Discussion on Flame Holding/Extinction.- Chemical Kinetics.- Position Paper on Chemical Kinetics of Combustion Processes.- Pressure Effects on the Kinetics of High Speed Chemically Reacting Flows.- Chemical Kinetic Research Related to Combustion in High-Speed Flows.- Turbulence/Kinetic Interaction.- The Interaction of Turbulence and Chemical Kinetics.- Turbulence-Kinetics Interaction in Recirculatory Flows.- Comments on the Interaction of Turbulence and Chemical Kinetics.- Transition to Detonation.- On the Transition from Deflagration to Detonation.- Discussion on the Transition from Deflagration to Detonation (DDT).- Transition to Detonation - Role of Explosion within an Explosion.- Discussion on Transition to Detonation.- Reacting Free Shear Layers.- Mixing Power Concepts in Scramjet Combustor Design.- Discussion on Mixing Power Concepts in Scramjet Combustor Design.- Some Current Issues in the Analysis of Reacting Shear Layers: Computational Challenges.- Discussion on Reacting Shear Layers.
• (source: Nielsen Book Data)

The Institute for Computer Applications in Science and Engineer- ing (ICASE) and NASA Langley Research Center (LaRC) brought together on October 2-4, 1989 experts in the various areas of com- bustion with a view to expose them to some combustion problems of technological interest to LaRC and possibly foster interaction with the academic community in these research areas. The top- ics chosen for this purpose were flame structure, flame stability, flame holding/extinction, chemical kinetics, turbulence-kinetics in- teraction, transition to detonation, and reacting free shear layers. The lead paper set the stage by discussing the status and issues of supersonic combustion relevant to scramjet engine. Then the ex- perts were called upon i) to review the current status of knowledge in the aforementioned; :I. reas, ii) to focus on how this knowledge can be extended and applied to high-speed combustion, and iii) to suggest future directions of research in these areas. Each topic was then dealt with in a position paper followed by formal discussion papers and a general discussion involving the participants. The position papers discussed the state-of-the-art with an emphasis on key issues that needed to be resolved in the near future. The discussion papers crit- ically examined these issues and filled in any lacunae therein. The edited versions of the general discussions in the form of questions from the audience and answers from the speakers are included wher- ever possible to give the reader the flavor of the lively interactions that took place.
(source: Nielsen Book Data)

• 1. Aerospace Engineering
• 2. Agricultural Economics, Sciences, and Engineering
• 3. Architectural Engineering and Urban Planning
• 4. Astronomy
• 5. Astrophysics
• 6. Ceramic Engineering
• 7. Chemical Engineering
• 8. Chemistry and Biochemistry
• 9. Civil Engineering
• 10. Communications Engineering and Computer Science
• 11. Cryogenic Engineering
• 12. Electrical Engineering
• 13. Engineering Mechanics
• 14. Engineering Physics
• 15. Engineering Science
• 16. Fuels, Combustion, and Air Pollution
• 17. General and Environmental Engineering
• 18. Geochemistry and Soil Science
• 19. Geological Sciences and Geophysical Engineering
• 20. Geology and Earth Science
• 21. Geophysics
• 22. Industrial Engineering and Operations Research
• 23. Irrigation Engineering
• 24. Marine and Ocean Engineering
• 25. Materials Science and Engineering
• 26. Mechanical Engineering and Bioengineering
• 27. Metallurgy
• 28. Meteorology and Atmospheric Science
• 29. Mineralogy and Petrology
• 30. Mining and Metallurgical Engineering
• 31. Missile and Space Systems Engineering
• 32. Nuclear Engineering
• 33. Nuclear Physics
• 34. Nuclear Science
• 35. Oceanography and Marine Science
• 36. Petroleum and Natural Gas Engineering
• 37. Photogrammetric and Geodetic Engineering
• 38. Physics and Biophysics,
• 39. Plastics Engineering
• 40. Wood Technology, Forestry, and Forest Science
• 41. Reactor Science
• 42. Sanitary Engineering, Water Pollution and Resources
• 43. Textile Technology
• 44. Transportation Engineering
• Theses without Specification of School or Department.

Masters Theses in the Pure and Applied Sciences was first conceived, published, and disseminated by the Center for Information and Numerical Data Analysis and Synthesis (CINDAS) * at Purdue University in 1957, starting its coverage of theses with the academic year 1955. Beginning with Volume 13, the printing and dissemination phases of the activity were transferred to University Microfilms/Xerox of Ann Arbor, Michigan, with the thougtit that such an arrangement would be more beneficial to the academic and general scientific and technical community. After five years of this joint undertaking we had concluded that it was in the interest of all con­ cerned if the printing and distribution of the volumes were handled by an interna­ tional publishing house to assure improved service and broader dissemination. Hence, starting with Volume 18, Masters Theses in the Pure and Applied Sciences has been disseminated on a worldwide basis by Plenum Publishing Cor­ poration of New York, and in the same year the coverage was broadened to include Canadian universities. All back issues can also be ordered from Plenum. We have reported in Volume 31 (thesis year 1986) a total of 11 , 480 theses titles trom 24 Canadian and 182 United States universities. We are sure that this broader base tor these titles reported will greatly enhance the value ot this important annual reterence work. While Volume 31 reports theses submitted in 1986, on occasion, certain univer­ sities do re port theses submitted in previousyears but not reported at the time.

• 1. Aerospace Engineering
• 2. Agricultural Economics, Sciences, and Engineering
• 3. Architectural Engineering and Urban Planning
• 4. Astronomy
• 5. Astrophysics
• 6. Ceramic Engineering
• 7. Chemical Engineering
• 8. Chemistry and Biochemistry
• 9. Civil Engineering
• 10. Communications Engineering and Computer Science
• 11. Cryogenic Engineering
• 12. Electrical Engineering
• 13. Engineering Mechanics
• 14. Engineering Physics
• 15. Engineering Science
• 16. Fuels, Combustion, and Air Pollution
• 17. General and Environmental Engineering
• 18. Geochemistry and Soil Science
• 19. Geological Sciences and Geophysical Engineering
• 20. Geology and Earth Science
• 21. Geophysics
• 22. Industrial Engineering and Operations Research
• 23. Irrigation Engineering
• 24. Marine and Ocean Engineering
• 25. Materials Science and Engineering
• 26. Mechanical Engineering and Bioengineering
• 27. Metallurgy
• 28. Meteorology and Atmospheric Science
• 29. Mineralogy and Petrology
• 30. Mining and Metallurgical Engineering
• 31. Missile and Space Systems Engineering
• 32. Nuclear Engineering
• 33. Nuclear Physics
• 34. Nuclear Science
• 35. Oceanography and Marine Science
• 36. Petroleum and Natural Gas Engineering
• 37. Photogrammetric and Geodetic Engineering
• 38. Physics and Biophysics
• 39. Plastics Engineering
• 40. Wood Technology, Forestry, and Forest Science
• 41. Reactor Science
• 42. Sanitary Engineering, Water Pollution and Resources
• 43. Textile Technology
• 44. Transportation Engineering
• Theses without Specification of School or Department.

• 1 Aerospace Engineering
• 2. Agricultural Economics, Sciences, and Engineering
• 3. Architectural Engineering and Urban Planning
• 4. Astronomy
• 5. Astrophysics
• 6. Ceramic Engineering
• 7. Chemical Engineering
• 8. Chemistry and Biochemistry
• 9. Civil Engineering
• 10. Communications Engineering and Computer Science
• 11. Cryogenic Engineering
• 12. Electrical Engineering
• 13. Engineering Mechanics
• 14. Engineering Physics
• 15. Engineering Science
• 16. Fuels, Combustion, and Air Pollution
• 17. General and Environmental Engineering
• 18. Geochemistry and Soil Science
• 19. Geological Sciences and Geophysical Engineering
• 20. Geology and Earth Science
• 21. Geophysics
• 22. Industrial Engineering and Operations Research
• 23. Irrigation Engineering
• 24. Marine and Ocean Engineering
• 25. Materials Science and Engineering
• 26. Mechanical Engineering and Bioengineering
• 27. Metallurgy
• 28. Meteorology and Atmospheric Science
• 29. Mineralogy and Petrology
• 30. Mining and Metallurgical Engineering
• 31. Missile and Space Systems Engineering
• 32. Nuclear Engineering
• 33. Nuclear Physics
• 34. Nuclear Science
• 35. Oceanography and Marine Science
• 36. Petroleum and Natural Gas Engineering
• 37. Photogrammetric and Geodetic Engineering
• 38. Physics and Biophysics
• 39. Plastics Engineering
• 40. Wood Technology, Forestry, and Forest Science
• 41. Reactor Science
• 42. Sanitary Engineering, Water Pollution and Resources
• 43. Textile Technology
• 44. Transportation Engineering
• Theses without Specification of School or Department.

Masters Theses in the Pure and Applied Sciences was first conceived, published, and disseminated by the Center for Information and Numerical Oata Analysis and Synthesis (CINOAS) * at Purdue. University in 1957, starting its coverage of theses with the academic year 1955. Beginning with Volume 13, the printing and dissemination phases of the activity were transferred to University Microfilms/Xerox of Ann Arbor, Michigan, with the thought that such an arrangement would be more beneficial to the academic and general scientific and technical community. After five years of this joint undertaking we had concluded that it was in the interest of all con­ cerned if the printing and distribution of the volumes were handled by an interna­ tional publishing house to assure improved service and broader dissemination. Hence, starting with Volume 18, Masters Theses in the Pure and Applied Sciences has been disseminated on a worldwide basis by Plenum Publishing Cor­ poration of New York, and in the same year the coverage was broadened to include Canadian universities. All back issues can also be ordered from Plenum. We have reported in Volume 33 (thesis year 1988) a total of 13,273 theses titles from 23 Canadian and 1 85 United States universities. We are sure that this broader base for these titles reported will greatly enhance the value of this important annual reference work. While Volume 33 reports theses submitted in 1988, on occasion, certain univer­ sities do report theses submitted in previous years but not reported at the time.

• Master Theses Listed by Study Discipline*
• 1. Aerospace Engineering
• 2. Agricultural Economics, Sciences and Engineering
• 3. Architectural Engineering and Urban Planning
• 4. Astronomy
• 5. Astrophysics
• 6. Ceramic Engineering
• 7. Chemical Engineering
• 8. Chemistry and Biochemistry
• 9. Civil Engineering
• 10. Communications Engineering and Computer Science
• 11. Cryogenic Engineering
• 12. Electrical Engineering
• 13. Engineering Mechanics
• 14. Engineering Physics
• 15. Engineering Science
• 16. Fuels, Combustion and Air Pollution
• 17. General and Environmental Engineering
• 18. Geochemistry and Soil Science
• 19. Geological Sciences and Geophysical Engineering
• 20. Geology and Earth Science
• 21. Geophysics
• 22. Industrial Engineering and Operations Research
• 23. Irrigation Engineering
• 24. Marine and Ocean Engineering
• 25. Materials Science and Engineering
• 26. Mechanical Engineering and Bioengineering
• 27. Metallurgy
• 28. Meteorology and Atmospheric Science
• 29. Mineralogy and Petrology
• 30. Mining and Metallurgical Engineering
• 31. Missile and Space Systems Engineering
• 32. Nuclear Engineering
• 33. Nuclear Physics
• 34. Nuclear Science
• 35. Oceanography and Marine Science
• 36. Petroleum and Natural Gas Engineering
• 37. Photogrammetric and Geodetic Engineering
• 38. Physics and Biophysics
• 39. Plastics Engineering
• 40. Wood Technology, Forestry and Forest Science
• 41. Reactor Science
• 42. Sanitary Engineering, Water Pollution and Resources
• 43. Textile Technology
• 44. Transportation Engineering
• Theses without Specification of School or Department.

This series covers applicable theses published in the United States and Canada. Volume 39 covers thesis year 1994. All back volumes are still available.

This report lists the measurement capabilities of the Department of Energy Contractors' Standard Laboratories within the Nuclear Weapon Complex. It is intended to foster cross-utilization of measurements between laboratories and provides a guide for survey and audit activities. Although this report was prepared by Sandia Primary Standards Laboratory (PSL), the PSL was intentionally omitted. Capabilities of the PSL are documented in SAND88-3402.UC-700.

• 1. Principles of Formation of the Atomic Structure of Crystals.- 1.1 The Structure of Atoms.- 1.1.1 A Crystal as an Assembly of Atoms.- 1.1.2 Electrons in an Atom.- 1.1.3 Multielectron Atoms and the Periodic System.- 1.2 Chemical Bonding Between Atoms.- 1.2.1 Types of Chemical Bonding.- 1.2.2 Ionic Bond.- 1.2.3 Covalent Bond. Valence-Bond Method.- 1.2.4 Hybridization. Conjugation.- 1.2.5 Molecular-Orbital (MO) Method.- 1.2.6 Covalent Bond in Crystals.- 1.2.7 Electron Density in a Covalent Bond.- 1.2.8 Metallic Bond.- 1.2.9 Weak (van der Waals) Bonds.- 1.2.10 Hydrogen Bonds.- 1.2.11 Magnetic Ordering.- 1.3 Energy of the Crystal Lattice.- 1.3.1 Experimental Determination of the Crystal Energy.- 1.3.2 Calculation of the Potential Energy.- 1.3.3 Organic Structures.- 1.4 Crystallochemical Radii Systems.- 1.4.1 Interatomic Distances.- 1.4.2 Atomic Radii.- 1.4.3 Ionic Radii.- 1.4.4 The System of Atomic-Ionic Radii of a Strong Bond.- 1.4.5 System of Intermolecular Radii.- 1.4.6 Weak- and Strong-Bond Radii.- 1.5 Geometric Regularities in the Atomic Structure of Crystals.- 1.5.1 The Physical and the Geometric Model of a Crystal.- 1.5.2 Structural Units of a Crystal.- 1.5.3 Maximum-Filling Principle.- 1.5.4 Relationship Between the Symmetry of Structural Units and Crystal Symmetry.- 1.5.5 Statistics of the Occurrence of Space Groups.- 1.5.6 Coordination.- 1.5.7 Classification of Structures According to the Dimensionality of Structural Groupings.- 1.5.8 Coordination Structures.- 1.5.9 Relationship Between Coordination and Atomic Sizes.- 1.5.10 Closest Packings.- 1.5.11 Structures of Compounds Based on Close Packing of Spheres.- 1.5.12 Insular, Chain and Layer Structures.- 1.6 Solid Solutions and Isomorphism.- 1.6.1 Isostructural Crystals.- 1.6.2 Isomorphism.- 1.6.3 Substitutional Solid Solutions.- 1.6.4 Interstitial Solid Solutions.- 1.6.5 Modulated and Incommensurate Structures.- 1.6.6 Composite Ultrastructures.-
• 2. Principal Types of Crystal Structures.- 2.1 Crystal Structures of Elements.- 2.1.1 Principal Types of Structures of Elements.- 2.1.2 Cystallochemical Properties of Elements.- 2.2 Intermetallic Structures.- 2.2.1 Solid Solutions and Their Ordering.- 2.2.2 Electron Compounds.- 2.2.3 Intermetallic Compounds.- 2.3 Structures with Bonds of Ionic Nature.- 2.3.1 Structures of Halides, Oxides, and Salts.- 2.3.2 Silicates.- 2.3.3 Superionic Conductors.- 2.4 Covalent Structures.- 2.5 Structure of Complex and Related Compounds.- 2.5.1 Complex Compounds.- 2.5.2 Compounds with Metal Atom Clusters.- 2.5.3 Metal-Molecular Bonds (? Complexes of Transition Metals).- 2.5.4 Compounds of Inert Elements.- 2.6 Principles of Organic Crystal Chemistry.- 2.6.1 The Structure of Organic Molecules.- 2.6.2 Symmetry of Molecules.- 2.6.3 Packing of Molecules in a Crystal.- 2.6.4 Crystals with Hydrogen Bonds.- 2.6.5 Clathrate and Molecular Compounds.- 2.7 Structure of High-Polymer Substances.- 2.7.1 Noncrystallographic Ordering.- 2.7.2 Structure of Chain Molecules of High Polymers.- 2.7.3 Structure of a Polymer Substance.- 2.7.4 Polymer Crystals.- 2.7.5 Disordering in Polymer Structures.- 2.8 Structure of Liquid Crystals.- 2.8.1 Molecule Packing in Liquid Crystals.- 2.8.2 Types of Liquid-Crystal Ordering.- 2.9 Structures of Substances of Biological Origin.- 2.9.1 Types of Biological Molecules.- 2.9.2 Principles of Protein Structure.- 2.9.3 Fibrous Proteins.- 2.9.4 Globular Proteins.- 2.9.5 Structure of Nucleic Acids.- 2.9.6 Structure of Viruses.- 3.Band Energy Structure of Crystals.- 3.1 Electron Motion in the Ideal Crystal.- 3.1.1 Schrodinger Equation and Born-Karman Boundary Conditions.- 3.1.2 Energy Spectrum of an Electron.- 3.2 Brillouin Zones.- 3.2.1 Energy Spectrum of an Electron in the Weak-Bond Approximation.- 3.2.2 Faces of Brillouin Zones and the Laue Condition.- 3.2.3 Band Boundaries and the Structure Factor.- 3.3 Isoenergetic Surfaces. Fermi Surface and Band Structure.- 3.3.1 Energy Spectrum of an Electron in the Strong-Bond Approximation.- 3.3.2 Fermi Surfaces.-
• 4. Lattice Dynamics and Phase Transitions.- 4.1 Atomic Vibrations in a Crystal.- 4.1.1 Vibrations of a Linear Atomic Chain.- 4.1.2 Vibration Branches.- 4.1.3 Phonons.- 4.2 Heat Capacity, Thermal Expansion, and Thermal Conductivity of Crystals.- 4.2.1 Heat Capacity.- 4.2.2 Linear Thermal Expansion.- 4.2.3 Thermal Conductivity.- 4.3 Polymorphism. Phase Transitions.- 4.3.1 Phase Transitions of the First and Second Order.- 4.3.2 Phase Transitions and the Structure.- 4.4 Atomic Vibrations and Polymorphous Transitions.- 4.5 Ordering-Type Phase Transitions.- 4.6 Phase Transitions and Electron-Phonon Interaction.- 4.6.1 Contribution of Electrons to the Free Energy of the Crystal.- 4.6.2 Interband Electron-Phonon Interaction.- 4.6.3 Photostimulated Phase Transitions.- 4.6.4 Curie Temperature and the Energy Gap Width.- 4.7 Debye's Equation of State and Griineisen's Formula.- 4.8 Phase Transitions and Crystal Symmetry.- 4.8.1 Second-Order Phase Transitions.- 4.8.2 Description of Second-Order Transitions with an Allowance for the Symmetry.- 4.8.3 Phase Transitions Without Changing the Number of Atoms in the Unit Cell of a Crystal.- 4.8.4 Changes in Crystal Properties on Phase Transitions.- 4.8.5 Properties of Twins (Domains) Forming on Phase Transformations.- 4.8.6 Stability of the Homogeneous State of the Low-Symmetry Phase.-
• 5. The Structure of Real Crystals.- 5.1 Classification of Crystal Lattice Defects.- 5.2 Point Defects of the Crystal Lattice.- 5.2.1 Vacancies and Interstitial Atoms.- 5.2.2 Role of Impurities, Electrons, and Holes.- 5.2.3 Effect of External Influences.- 5.3 Dislocations.- 5.3.1 Burgers Circuit and Vector.- 5.3.2 Elastic Field of Straight Dislocation.- 5.3.3 Dislocation Reactions.- 5.3.4 Polygonal Dislocations.- 5.3.5 Curved Dislocations.- 5.4 Stacking Faults and Partial Dislocations.- 5.5 Continuum Description of Dislocations.- 5.5.1 Disloeation-Density Tensor.- 5.5.2 Example: A Dislocation Row.- 5.5.3 Scalar Dislocation Density.- 5.6 Subgrain Boundaries (Mosaic Structures) in Crystals.- 5.6.1 Examples of Subgrain Boundaries: A Tilt Boundary and a Twist Boundary.- 5.6.2 The Dislocation Structure of the Subgrain Boundry in General.- 5.6.3 Subgrain Boundary Energy.- 5.6.4 Incoherent Boundaries.- 5.7 Twins 375.- 5.7.1 Twinning Operations.- 5.7.2 Twinning with a Change in Crystal Shape.- 5.7.3 Twinning Without a Change in Shape.- 5.8 Direct Observation of Lattice Defects.- 5.8.1 Ionic Microscopy.- 5.8.2 Electron Microscopy.- 5.8.3 X-Ray Topography.- 5.8.4 Photoelasticity Method.- 5.8.5 Selective Etching Method.- 5.8.6 Investigation of the Crystal Surface.-
• 6. Advances in Structural Crystallography.- 6.1 Development of Structure Analysis. Data Banks.- 6.2 Fullerenes and Fullendes.- 6.2.1 Fullerenes.- 6.2.2 C60 Crystals.- 6.3 Crystal Chemistry of Silicates and Related Compounds.- 6.3.1 Main Features of the Silicate Structures.- 6.3.2 Insular Anionic Tetrahedron Complexes in Silicates.- 6.3.3 Anionic Tetrahedron Complexes in the Form of Rings and Chains.- 6.3.4 Framework Silicates.- 6.3.5 Theoretical Methods for the Calculation of Silicate Structures.- 6.4 Structure of Superconductors.- 6.4.1 Superconductivity.- 6.4.2 High-Temperature Superconductors (HTSCs).- 6.4.3 Structure of MeCuO4 High-Tc Superconductors.- 6.4.4 Atomic Structure of Y-Ba-Cu Phases.- 6.4.5 Atomic Structure of Tl-Phases of High-Tc Superconductors.- 6.4.6 Specific Features of the Structure of HTSCs.- 6.5 Modular Structures, Blocks, and Fragments.- 6.5.1 The Notion of Modular Structures (MS).- 6.5.2 Relationship Between Different Types of Modular Structures.- 6.5.3 Symbolic Notations of MS 434.- 6.5.4 Structure-Property Relations for MS.- 6.6 X-Ray Analysis for Studying Chemical Bonding.- 6.7 Organic Crystal Chemistry.- 6.7.1 Organic Structures.- 6.7.2 Large Organic Molecules.- 6.7.3 Secondary Bonds.- 6.8 Structure Investigation of Biomolecular Crystals.- 6.8.1 Progress in the Methods of X-Ray Macromolecular Crystallography.- 6.8.2 Investigation of Protein Structure by the Nuclear Magnetic Resonance (NMR) Method.- 6.8.3 Dynamics of Protein Molecules.- 6.8.4 Data on the Structure of Large Proteins.- 6.8.5 X-Ray Investigation of Ribosomes.- 6.8.6 Virus Structures.- 6.9 Ordering in Liquid Crystals.- 6.9.1 Smectic A Polymorphism in Liquid Crystals (LC) Containing Polar Molecules.- 6.9.2 Smectic Lamellar Crystalline Phases and Hexatics.- 6.9.3 Freely Suspended Smectic Films.- 6.9.4 Cholesteric Blue Phases.- 6.9.5 Ohter Liquid Crystalline Phases.- 6.10 Langmuir-Blodgett Films.- 6.10.1 Principles of Formation.- 6.10.2 Chemical Composition, Properties and Applications of LB Films.- 6.10.3 Structure of LB Films.- 6.10.4 Multicomponent Langmuir-Blodgett Films. Superlattices.- 6.11 Photo- and Thermostimulated Phase Transitions in Ferroelectrics.- 6.11.1 Photostimulated Phase Transitions in Ferroelectrics.- 6.11.2 Thermostimulated Phase Transitions in Ferroelectrics.- References.
• (source: Nielsen Book Data)

The four-volume treatment Modern Crystallography presents an encyclopaedic exposition of problems concerning the structure of crystals, their growth and their properties. Structure of Crystals deals with crystal structures in inorganic and organic compounds, polymers, liquid crystals, biological crystals and macromolecules.
(source: Nielsen Book Data)

• A. The LCAO model: "LCAO"
• 1. Molecular Orbitals??
• 2. The LCAO formalism
• 3. The normalization and orthogonality of orbitals
• 4. How to interpret the print-out from a calculation
• 5. The charge in??
• 6. The charges on atoms and in bonds
• 7. The idempotency of density matrices
• B. Hartree-Fock total energy: "HF"
• 1. The Hamilton operator
• 2. The wavefunctions in Hartree-Fock theory
• 3. The total energy in Hartree-Fock theory
• 4. The total energy in LCAO Hartree-Fock theory
• 5. Self-repulsion
• C. Density functional theory: "Density functional theory"
• 1. Correlation
• 2. Correlation energy
• 3. Exact energy expression
• 4. Exchange-correlation energy
• 5. Density functional theory: Kohn-Sham orbitals
• 6. Introducing Kohn-Sham orbitals
• 7. Introducing LCAO
• 8. Pair-correlation energies
• 9. Semiempirical methods
• 10. Comment on semiempirical theories
• 11. Conventional CI method to handle correlation
• 12. Proof for Gunnarsson-Lundqvist Exc
• D. Total energy of molecules and atoms: "HAM"
• 1. Rearrangement of the total energy expression
• 2. Shielding efficiencies??? in the one-center terms
• 3. The one-center energies in a molecule
• 4. Further study of the shielding efficiencies
• E. Atoms: "Atoms"
• 1. The simple atom
• 2. The energies of the spin-configurations
• 3. Comments on the shielding efficiencies
• 4. Previous work on shielding efficiencies
• 5. Total energies of atoms and atomic ions in HAM/3
• 6. The multiplet split in atomic spectroscopy
• 7. The average state
• 8. Energies of terms
• energies of average states
• 9. The physical meaning of the parameters
• 10. The semiempirical methods HAM/3 and HAM/4
• F. Molecules: "Molecules"
• 1. Interpretation of the energy expression for a molecule
• 2. Local dipoles
• 3. The final expression for the total energy
• 4. The parametrization of HAM/3
• G. Solving the Schrödinger equation: "SCF"
• 1. Variational calculus
• 2. Deduction of Roothaan's equations
• 3. The Fock matrix elements
• 4. Solving the Roothaan equations
• 5. Some useful relations for the eigenvalue
• 6. Comparison with the Hartree-Fock method
• 7. The eigenvalue?? in Hartree-Fock and HAM
• 8. Molecules with a small HOMO-LUMO gap
• H. Ionization and photoelectron spectroscopy: "PES"
• 1. Calculation of ionization energy in the HAM model
• 2. Treatment of ionization energies in Hartree-Fock
• 3. Calculation of ionization energies in ab-initio work
• 4. Experimental methods for study of ionization
• 5. Ionization of molecules: some results
• 6. Further studies
• I. Excitation and UV spectroscopy: "UV"
• 1. Calculation of excitation energy in the HAM model
• 2. A primitive CI method to find singlet-triplet splitting
• 3. Calculation of intensitites
• 4. Semiempirical methods to calculate excitation
• 5. Rydberg transitions
• 6. Calculation of excitation energies in ab-initio work
• 7. Experimental methods for study of excitation
• 8. Excitation of molecules: some results
• 9. Degenerate excited configurations will interact: CI
• 10. Excitation of linear molecules
• J. Negative ions and electron affinities: "EA"
• 1. Calculation of electron affinities in the HAM model
• 2. Experimental methods for determination of EA's
• 3. Electron affinities of molecules: some results
• 4. The relation between the PES, UV and EA results
• 5. Other calculations of electron affinities
• 6.?* orbitals
• K. Studies of 1s electrons: "ESCA"
• 1. Calculation of 1s ionization energies in the HAM model
• 2. Experimental methods in ESCA
• 3. ESCA energies: some results
• 4. Excitation of 1s electrons, studied in electron impact
• 5. Excitation of 1s electrons, studied spectroscopically
• L. Shake up in PES and EA: "Shake up"
• 1. Shake up in PES
• 2. Calculation of the PES shake-up energy
• 3. Shake ups in PES: some results
• 4. Discussion of calculations of shake up in PES
• 5. Shake up in EA
• 6. Shake ups in EA in small molecules: some results
• 7. The UV spectrum of the naphthalene anion
• 8. Shake ups in EA in larger molecules
• M. Total energy: "Total energy"
• 1. The total energy of a molecule
• 2. Heat of formation
• 3. Check of the transition state method
• 4. Doubly charged ions
• N. Dipole moments: "Dipole moment"
• 1. Calculation of dipole moment
• 2. Dipole moment of HCN
• O. Chemical reactions: "Reactions"
• 1. Can a HAM model be used?
• 2. Dissociation of cyclobutane
• 3. The internal rotation of ethylene.

This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photoƯ electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we (together with C. Fridh) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with heteroƯ atoms appeared to be difficult. One of us (L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ (Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5.y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The ʹ~~2~~_~ff2E~, HAM/2 [2], started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.